Lauvergnat D - Search Results

1

Exact factorization of the photon-electron-nuclear wavefunction: Formulation and coupled-trajectory dynamics.

Sangiogo Gil E, Lauvergnat D, Agostini F. Sangiogo Gil E, et al. Among authors: lauvergnat d. J Chem Phys. 2024 Aug 28;161(8):084112. doi: 10.1063/5.0224779. J Chem Phys. 2024. PMID: 39189656

2

Internal Conversion and Intersystem Crossing with the Exact Factorization.

Talotta F, Morisset S, Rougeau N, Lauvergnat D, Agostini F. Talotta F, et al. Among authors: lauvergnat d. J Chem Theory Comput. 2020 Aug 11;16(8):4833-4848. doi: 10.1021/acs.jctc.0c00493. Epub 2020 Jul 30. J Chem Theory Comput. 2020. PMID: 32633509

3

Relaxation dynamics through a conical intersection: Quantum and quantum-classical studies.

Pieroni C, Marsili E, Lauvergnat D, Agostini F. Pieroni C, et al. Among authors: lauvergnat d. J Chem Phys. 2021 Jan 21;154(3):034104. doi: 10.1063/5.0036726. J Chem Phys. 2021. PMID: 33499611

4

Describing the photo-isomerization of a retinal chromophore model with coupled and quantum trajectories.

Talotta F, Lauvergnat D, Agostini F. Talotta F, et al. Among authors: lauvergnat d. J Chem Phys. 2022 May 14;156(18):184104. doi: 10.1063/5.0089415. J Chem Phys. 2022. PMID: 35568539

5

Significance of Energy Conservation in Coupled-Trajectory Approaches to Nonadiabatic Dynamics.

Arribas EV, Ibele LM, Lauvergnat D, Maitra NT, Agostini F. Arribas EV, et al. Among authors: lauvergnat d. J Chem Theory Comput. 2023 Nov 14;19(21):7787-7800. doi: 10.1021/acs.jctc.3c00845. Epub 2023 Oct 18. J Chem Theory Comput. 2023. PMID: 37853509

6

Quantum and Quantum-Classical Studies of the Photoisomerization of a Retinal Chromophore Model.

Marsili E, Olivucci M, Lauvergnat D, Agostini F. Marsili E, et al. Among authors: lauvergnat d. J Chem Theory Comput. 2020 Oct 13;16(10):6032-6048. doi: 10.1021/acs.jctc.0c00679. Epub 2020 Oct 1. J Chem Theory Comput. 2020. PMID: 32931266

7

Adiabatic and Nonadiabatic Dynamics with Interacting Quantum Trajectories.

Dupuy L, Talotta F, Agostini F, Lauvergnat D, Poirier B, Scribano Y. Dupuy L, et al. Among authors: lauvergnat d. J Chem Theory Comput. 2022 Nov 8;18(11):6447-6462. doi: 10.1021/acs.jctc.2c00744. Epub 2022 Oct 16. J Chem Theory Comput. 2022. PMID: 36245093

8

Spin-Orbit Interactions in Ultrafast Molecular Processes.

Talotta F, Morisset S, Rougeau N, Lauvergnat D, Agostini F. Talotta F, et al. Among authors: lauvergnat d. Phys Rev Lett. 2020 Jan 24;124(3):033001. doi: 10.1103/PhysRevLett.124.033001. Phys Rev Lett. 2020. PMID: 32031839

9

Quantum dynamics with curvilinear coordinates: models and kinetic energy operator.

Marsili E, Agostini F, Nauts A, Lauvergnat D. Marsili E, et al. Among authors: lauvergnat d. Philos Trans A Math Phys Eng Sci. 2022 May 16;380(2223):20200388. doi: 10.1098/rsta.2020.0388. Epub 2022 Mar 28. Philos Trans A Math Phys Eng Sci. 2022. PMID: 35341305

10

Electronic Structure and Excited States of the Collision Reaction O(³P) + C₂H₄: A Multiconfigurational Perspective.

Talotta F, Morisset S, Rougeau N, Lauvergnat D, Agostini F. Talotta F, et al. Among authors: lauvergnat d. J Phys Chem A. 2021 Jul 22;125(28):6075-6088. doi: 10.1021/acs.jpca.1c02923. Epub 2021 Jul 14. J Phys Chem A. 2021. PMID: 34259520

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